Header list of 1wn4.pdb file
Complete list - 2 20 Bytes
HEADER PLANT PROTEIN 27-JUL-04 1WN4 TITLE NMR STRUCTURE OF VONTR COMPND MOL_ID: 1; COMPND 2 MOLECULE: VONTR PROTEIN; COMPND 3 CHAIN: A; COMPND 4 FRAGMENT: N-TERMINAL REPEAT FRAGMENT; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 SYNTHETIC: YES; SOURCE 3 OTHER_DETAILS: THIS IS A SYNTHETIC PEPTIDE BASED ON THE CYCLOTIDE SOURCE 4 PRECURSOR PROTEIN FROM VIOLA ODORATA KEYWDS HELIX, PLANT PROTEIN EXPDTA SOLUTION NMR NUMMDL 20 AUTHOR J.L.DUTTON,R.F.RENDA,C.WAINE,R.J.CLARK,N.L.DALY,C.V.JENNINGS, AUTHOR 2 M.A.ANDERSON,D.J.CRAIK REVDAT 4 02-MAR-22 1WN4 1 REMARK REVDAT 3 24-FEB-09 1WN4 1 VERSN REVDAT 2 24-JAN-06 1WN4 1 JRNL REVDAT 1 14-SEP-04 1WN4 0 JRNL AUTH J.L.DUTTON,R.F.RENDA,C.WAINE,R.J.CLARK,N.L.DALY, JRNL AUTH 2 C.V.JENNINGS,M.A.ANDERSON,D.J.CRAIK JRNL TITL CONSERVED STRUCTURAL AND SEQUENCE ELEMENTS IMPLICATED IN THE JRNL TITL 2 PROCESSING OF GENE-ENCODED CIRCULAR PROTEINS JRNL REF J.BIOL.CHEM. V. 279 46858 2004 JRNL REFN ISSN 0021-9258 JRNL PMID 15328347 JRNL DOI 10.1074/JBC.M407421200 REMARK 2 REMARK 2 RESOLUTION. NOT APPLICABLE. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : XWINNMR 3.5, CNS 1.1 REMARK 3 AUTHORS : BRUKER (XWINNMR), REMARK 3 BRUNGER,ADAMS,CLORE,DELANO,GROS,GROSSE-KUNSTLEVE,JIANG,KUSZEWSKI, REMARK 3 NILGES, PANNU,READ,RICE,SIMONSON,WARREN (CNS) REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 1WN4 COMPLIES WITH FORMAT V. 3.15, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY PDBJ ON 29-JUL-04. REMARK 100 THE DEPOSITION ID IS D_1000023766. REMARK 210 REMARK 210 EXPERIMENTAL DETAILS REMARK 210 EXPERIMENT TYPE : NMR REMARK 210 TEMPERATURE (KELVIN) : 298 REMARK 210 PH : 3.6 REMARK 210 IONIC STRENGTH : NULL REMARK 210 PRESSURE : AMBIENT REMARK 210 SAMPLE CONTENTS : 5MM VONTR PEPTIDE IN 20% REMARK 210 DEUTERATED TRIFLUOROETHANOL, 70% REMARK 210 H2O, 10% D2O; 5MM VONTR PEPTIDE REMARK 210 IN 20% DEUTERATED REMARK 210 TRIFLUOROETHANOL, 80% D2O REMARK 210 REMARK 210 NMR EXPERIMENTS CONDUCTED : 2D NOESY; 2D TOCSY; DQF-COSY; E REMARK 210 -COSY REMARK 210 SPECTROMETER FIELD STRENGTH : 750 MHZ; 500 MHZ REMARK 210 SPECTROMETER MODEL : DMX; AMX REMARK 210 SPECTROMETER MANUFACTURER : BRUKER REMARK 210 REMARK 210 STRUCTURE DETERMINATION. REMARK 210 SOFTWARE USED : X-PLOR 3.851 REMARK 210 METHOD USED : SIMULATED ANNEALING MOLECULAR REMARK 210 DYNAMICS REMARK 210 REMARK 210 CONFORMERS, NUMBER CALCULATED : 50 REMARK 210 CONFORMERS, NUMBER SUBMITTED : 20 REMARK 210 CONFORMERS, SELECTION CRITERIA : STRUCTURES WITH THE LOWEST REMARK 210 ENERGY REMARK 210 REMARK 210 BEST REPRESENTATIVE CONFORMER IN THIS ENSEMBLE : 4 REMARK 210 REMARK 210 REMARK: NULL REMARK 215 REMARK 215 NMR STUDY REMARK 215 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM SOLUTION REMARK 215 NMR DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE THAT REMARK 215 CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES ON REMARK 215 THESE RECORDS ARE MEANINGLESS. REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 HA ALA A 19 HB2 ASN A 23 1.17 REMARK 500 OE2 GLU A 13 HZ1 LYS A 20 1.55 REMARK 500 H2 ALA A 1 OE2 GLU A 3 1.59 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 1 LEU A 2 52.79 -151.60 REMARK 500 1 LYS A 6 105.05 67.00 REMARK 500 1 LYS A 21 -47.85 -168.18 REMARK 500 2 GLU A 3 -155.99 57.73 REMARK 500 2 ASN A 8 39.18 -97.79 REMARK 500 2 LEU A 24 -38.02 75.44 REMARK 500 2 LEU A 27 141.21 71.11 REMARK 500 3 THR A 4 32.23 -172.81 REMARK 500 3 ASN A 23 48.22 -81.10 REMARK 500 3 LEU A 27 88.40 66.94 REMARK 500 4 PRO A 7 -143.23 -82.43 REMARK 500 4 ASN A 8 42.70 -78.40 REMARK 500 4 LYS A 21 37.23 -76.79 REMARK 500 4 LEU A 27 -57.15 -169.09 REMARK 500 5 LEU A 2 45.04 -160.62 REMARK 500 5 GLN A 5 35.23 -92.81 REMARK 500 5 PRO A 7 -132.50 -90.63 REMARK 500 5 ASN A 23 -65.06 -173.51 REMARK 500 6 LEU A 2 139.03 71.07 REMARK 500 6 HIS A 9 32.44 -81.16 REMARK 500 7 GLU A 3 48.01 -74.06 REMARK 500 7 PRO A 7 48.18 -85.72 REMARK 500 7 ASN A 8 76.03 58.07 REMARK 500 8 LEU A 2 41.91 -168.93 REMARK 500 8 GLN A 5 48.84 -82.06 REMARK 500 8 LYS A 6 102.58 67.78 REMARK 500 8 LEU A 24 -52.09 72.66 REMARK 500 9 LEU A 2 122.88 68.86 REMARK 500 9 ASN A 8 46.19 -147.54 REMARK 500 9 ASN A 23 48.63 -158.80 REMARK 500 9 LEU A 24 45.24 -86.08 REMARK 500 10 THR A 4 -36.31 -177.57 REMARK 500 10 LYS A 6 57.52 -146.64 REMARK 500 10 ASN A 8 29.13 -153.94 REMARK 500 10 LYS A 20 34.34 -83.93 REMARK 500 10 LYS A 21 -51.56 -151.98 REMARK 500 10 LEU A 24 -51.62 -169.50 REMARK 500 10 LEU A 27 66.33 61.37 REMARK 500 11 THR A 4 -47.06 82.17 REMARK 500 11 GLN A 5 42.58 -86.26 REMARK 500 11 ASN A 8 66.25 68.44 REMARK 500 11 LYS A 21 37.25 177.95 REMARK 500 11 ASN A 23 -144.63 65.42 REMARK 500 11 LEU A 24 57.96 -94.90 REMARK 500 11 LEU A 27 62.66 60.44 REMARK 500 12 THR A 4 50.91 -141.94 REMARK 500 12 ASN A 8 70.64 64.52 REMARK 500 13 LEU A 2 42.98 -169.24 REMARK 500 13 LYS A 6 59.20 -145.81 REMARK 500 13 ASN A 23 -117.13 -78.53 REMARK 500 REMARK 500 THIS ENTRY HAS 84 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 1WN8 RELATED DB: PDB REMARK 900 SYN PEPTIDE BASED ON N-TERMINAL REPEAT SEQUENCE OF CYCLOTIDE REMARK 900 PRECURSORS DBREF 1WN4 A 1 28 PDB 1WN4 1WN4 1 28 SEQRES 1 A 28 ALA LEU GLU THR GLN LYS PRO ASN HIS LEU LEU GLU GLU SEQRES 2 A 28 ALA LEU VAL ALA PHE ALA LYS LYS GLY ASN LEU GLY GLY SEQRES 3 A 28 LEU PRO HELIX 1 1 ASN A 8 ASN A 23 1 16 CRYST1 1.000 1.000 1.000 90.00 90.00 90.00 P 1 1 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 1.000000 0.000000 0.000000 0.00000 SCALE2 0.000000 1.000000 0.000000 0.00000 SCALE3 0.000000 0.000000 1.000000 0.00000 MODEL 1
Complete list - 2 20 Bytes